Compound ID	CDAMM02349
Common name	1,2-Dihydro-1,1,6-trimethylnaphthalene
IUPAC name	1,1,6-trimethyl-2H-naphthalene
Molecular formula	C₁₃H₁₆

Experimental data

Retention time	8.02
Adduct	[2M+K]+
Actual mz	383.214
Theoretical mz	383.213
Error	1.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5346

Identifiers and class information

Inchi key	RTUMCNDCAVLXEP-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=CCC2(C)C)C=C1C
Superclass	Benzenoids
Class	Naphthalenes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0040284
KNApSAcK ID
FooDB ID	FDB020005
DrugBank ID
ChEBI ID	CHEBI:89773
Pubchem Compound ID	121677
PlantCyc ID
UNPD ID	UNPD134768
Coconut ID	CNP0256441
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	172.269
Computed dipole moment(dipole)	0.342
Total solvent accessible surface area (SASA)	419.026
Hydrophobic component of SASA (FOSA)	255.122
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	163.904
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	694.832
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0001681
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.905407
Predicted polarizability in cubic angstroms (QPpolrz)	23.218
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.963
Predicted octanol/gas partition coefficient (QPlogPoct)	6.804
Predicted water/gas partition coefficient (QPlogPw)	1.191
Predicted octanol/water partition coefficient (QPlogPo/w)	4.545
Predicted aqueous solubility (QPlogS)	-5.031
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.049
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.844
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.703
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.942
PM3 calculated ionization potential (IP(ev))	8.822
PM3 calculated electron affinity (EA(eV))	0.024
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.635
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	0
Number of nitrogen and oxygen atoms (#NandO)	0
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names